N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide

C27H51N3O2S — CID 4189243

IUPACN-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide
SMILESCCCCCCCCCCCCCCCCN(CCNS(C)(=O)=O)c1cc(C)c(N)c(C)c1
InChIInChI=1S/C27H51N3O2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(21-19-29-33(4,31)32)26-22-24(2)27(28)25(3)23-26/h22-23,29H,5-21,28H2,1-4H3
InChIKeyXXCVIHQIUOANGS-UHFFFAOYSA-N
MW481.79 g/mol
LogP6.72
Rot. Bonds20

About N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide

N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide (PubChem CID 4189243) has the molecular formula C27H51N3O2S and a molecular weight of 481.79 g/mol. Its IUPAC name is N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide
PubChem CID4189243
Molecular FormulaC27H51N3O2S
Molecular Weight481.79 g/mol
Exact Mass481.37
IUPAC NameN-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide
SMILESCCCCCCCCCCCCCCCCN(CCNS(C)(=O)=O)c1cc(C)c(N)c(C)c1
InChIInChI=1S/C27H51N3O2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(21-19-29-33(4,31)32)26-22-24(2)27(28)25(3)23-26/h22-23,29H,5-21,28H2,1-4H3
InChIKeyXXCVIHQIUOANGS-UHFFFAOYSA-N
XLogP6.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.79
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide (CID 4189243) is N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide is CCCCCCCCCCCCCCCCN(CCNS(C)(=O)=O)c1cc(C)c(N)c(C)c1.
What is the InChIKey of N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide?
The InChIKey is XXCVIHQIUOANGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(21-19-29-33(4,31)32)26-22-24(2)27(28)25(3)23-26/h22-23,29H,5-21,28H2,1-4H3.
What are the key properties of N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide?
N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide has a molecular weight of 481.79 g/mol, XLogP of 6.72, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-N-hexadecyl-3,5-dimethylanilino)ethyl]methanesulfonamide is sourced from PubChem (CID 4189243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).